2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate

C10H9F3N2O4 — CID 47050766

IUPAC2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)OCC(F)(F)F
InChIInChI=1S/C10H9F3N2O4/c11-10(12,13)6-19-9(16)14-5-7-1-3-8(4-2-7)15(17)18/h1-4H,5-6H2,(H,14,16)
InChIKeyJRZHTZNUNIQEDI-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.38
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate

2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 47050766) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate
PubChem CID47050766
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Name2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)OCC(F)(F)F
InChIInChI=1S/C10H9F3N2O4/c11-10(12,13)6-19-9(16)14-5-7-1-3-8(4-2-7)15(17)18/h1-4H,5-6H2,(H,14,16)
InChIKeyJRZHTZNUNIQEDI-UHFFFAOYSA-N
XLogP2.38
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-nitrophenyl)butyl N-cyclohexylcarbamate
CID 22978791
[(4-Nitrophenyl)methyl]urea
CID 14906079
56222-10-7
CID 41784
2,2,2-Trifluoro-N-[2-(4-nitro-phenyl)-ethyl]-acetamide
CID 6423744
N-[(E)-2-(4-nitrophenyl)ethenyl]formamide
CID 90679979
Tert-butyl N-[2-(4-nitrophenyl)ethyl]carbamate
CID 10264884
Diethyl [(4-nitrophenyl)methylene]biscarbamate
CID 322121
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
N-[(4-nitrophenyl)methyl]carbamoyl chloride
CID 153779425
tert-butyl N-[(2-amino-4-nitrophenyl)methyl]carbamate
CID 177799759
ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate
CID 16663759
2,2-difluoro-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 51357997

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate (CID 47050766) is 2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate is O=C(NCc1ccc([N+](=O)[O-])cc1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate?
The InChIKey is JRZHTZNUNIQEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c11-10(12,13)6-19-9(16)14-5-7-1-3-8(4-2-7)15(17)18/h1-4H,5-6H2,(H,14,16).
What are the key properties of 2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate?
2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 278.19 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 47050766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).